[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate

C24H46O9 — CID 163055661

IUPAC[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H46O9/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-20(27)31-15-18(26)16-32-24-23(30)22(29)21(28)19(14-25)33-24/h17-19,21-26,28-30H,3-16H2,1-2H3
InChIKeyVDUVNPRXDBMBTP-UHFFFAOYSA-N
MW478.62 g/mol
LogP1.65
Rot. Bonds18

About [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate

[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate (PubChem CID 163055661) has the molecular formula C24H46O9 and a molecular weight of 478.62 g/mol. Its IUPAC name is [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
PubChem CID163055661
Molecular FormulaC24H46O9
Molecular Weight478.62 g/mol
Exact Mass478.31
IUPAC Name[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H46O9/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-20(27)31-15-18(26)16-32-24-23(30)22(29)21(28)19(14-25)33-24/h17-19,21-26,28-30H,3-16H2,1-2H3
InChIKeyVDUVNPRXDBMBTP-UHFFFAOYSA-N
XLogP1.65
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate?
The IUPAC name of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate (CID 163055661) is [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate?
The InChIKey is VDUVNPRXDBMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O9/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-20(27)31-15-18(26)16-32-24-23(30)22(29)21(28)19(14-25)33-24/h17-19,21-26,28-30H,3-16H2,1-2H3.
What are the key properties of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate?
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate has a molecular weight of 478.62 g/mol, XLogP of 1.65, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 163055661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).